SB 222200   Click here for help

GtoPdb Ligand ID: 2131

Synonyms: SB-222200
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 41.99
Molecular weight 380.19
XLogP 6.38
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCC(c1ccccc1)NC(=O)c1c(C)c(nc2c1cccc2)c1ccccc1
Isomeric SMILES CC[C@@H](c1ccccc1)NC(=O)c1c(C)c(nc2c1cccc2)c1ccccc1
InChI InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1
InChI Key MQNYRKWJSMQECI-QFIPXVFZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-methyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
Synonyms Click here for help
SB-222200
Database Links Click here for help
Specialist databases
GPCRdb Ligand SB 222200
Other databases
BindingDB Ligand 50051295
ChEBI CHEBI:107077
ChEMBL Ligand CHEMBL10284
GtoPdb PubChem SID 135650991
PubChem CID 6604009
Search Google for chemical match using the InChIKey MQNYRKWJSMQECI-QFIPXVFZSA-N
Search Google for chemicals with the same backbone MQNYRKWJSMQECI
UniChem Compound Search for chemical match using the InChIKey MQNYRKWJSMQECI-QFIPXVFZSA-N
UniChem Connectivity Search for chemical match using the InChIKey MQNYRKWJSMQECI-QFIPXVFZSA-N

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Tocris
SB 222200 (links to external site)
Cat. No. 1393